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  5. Method of molecular mechanics in the rationale choice of functional monomers specific to vancomycin

Method of molecular mechanics in the rationale choice of functional monomers specific to vancomycin

Ghazi F.H. Bani-Khaled, K.M. Muzyka
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The method of molecular mechanics studied molecular structure and interaction energy systems "functional monomertemplate" in a vacuum. As functional monomers reviewed twentyfive monomers with different properties. Vancomycin was used as a template. It is shown that in a vacuum is the most energetically favorable vancomycin complexes with functional monomers, ethyle ne glycol methacrylate phosphate, N, N- methylene-bis-acrylamide, methacrylamide. These results justify the selection of the best candidate monomer to create a molecular imprinted polymer vancomycin.
Keywords: molecular mechanics, computer simulation, molecular imprinting, vancomycin, complexation